Molecule card · MolClass #218

LOPAC 00649

LOPAC 00649: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: ReserpineCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 218
InChIKey: Not recorded
Canonical SMILES: [H]C36(CC(OC(=O)c1cc(OC)c(OC)c(c1)OC)C([H])(OC)C([H])(C(=O)OC)C6([H])(CC4([H])(c5[nH]c2cc(ccc2c5(CCN4(C3)))OC)))
Standard InChI: null
Stored Murcko scaffold: O([CH]c1ccccc1)C2CCC3CC4c5[nH]c6ccccc6c5CCN4CC3C2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Reserpine#1369
Syrosingopine#1520
50-55-5#6910
50-55-5#8923
5770#9759
6604214#9803
6603982#9804
103204244#25382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 608.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.631; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 227